C129H146ClN31O9Si — CID 159790621
2-chloro-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(9-methyl-2-pyridin-3-ylpurin-6-yl)oxybenzamide;2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(9-methylpurin-6-yl)oxybenzamide;2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(9-propan-2-yl-2-pyridin-4-ylpurin-6-yl)oxybenzamide;2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-[2-pyridin-4-yl-9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxybenzamide (PubChem CID 159790621) has the molecular formula C129H146ClN31O9Si and a molecular weight of 2338.33 g/mol. Its IUPAC name is 2-chloro-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(9-methyl-2-pyridin-3-ylpurin-6-yl)oxybenzamide;2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(9-methylpurin-6-yl)oxybenzamide;2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(9-propan-2-yl-2-pyridin-4-ylpurin-6-yl)oxybenzamide;2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-[2-pyridin-4-yl-9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxybenzamide.
| Compound Name | 2-chloro-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(9-methyl-2-pyridin-3-ylpurin-6-yl)oxybenzamide;2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(9-methylpurin-6-yl)oxybenzamide;2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(9-propan-2-yl-2-pyridin-4-ylpurin-6-yl)oxybenzamide;2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-[2-pyridin-4-yl-9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxybenzamide |
|---|---|
| PubChem CID | 159790621 |
| Molecular Formula | C129H146ClN31O9Si |
| Molecular Weight | 2338.33 g/mol |
| Exact Mass | 2336.14 |
| IUPAC Name | 2-chloro-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(9-methyl-2-pyridin-3-ylpurin-6-yl)oxybenzamide;2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(9-methylpurin-6-yl)oxybenzamide;2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(9-propan-2-yl-2-pyridin-4-ylpurin-6-yl)oxybenzamide;2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-[2-pyridin-4-yl-9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxybenzamide |
| SMILES | Cc1cc(NC(=O)c2cc(Oc3nc(-c4cccnc4)nc4c3ncn4C)ccc2Cl)ccc1CN1CCN(C)CC1.Cc1cc(NC(=O)c2cc(Oc3nc(-c4ccncc4)nc4c3ncn4C(C)C)ccc2C)ccc1CN1CCN(C)CC1.Cc1cc(NC(=O)c2cc(Oc3nc(-c4ccncc4)nc4c3ncn4COCC[Si](C)(C)C)ccc2C)ccc1CN1CCN(C)CC1.Cc1cc(NC(=O)c2cc(Oc3ncnc4c3ncn4C)ccc2C)ccc1CN1CCN(C)CC1 |
| InChI | InChI=1S/C37H46N8O3Si.C34H38N8O2.C31H31ClN8O2.C27H31N7O2/c1-26-7-10-31(22-32(26)36(46)40-30-9-8-29(27(2)21-30)23-44-17-15-43(3)16-18-44)48-37-33-35(41-34(42-37)28-11-13-38-14-12-28)45(24-39-33)25-47-19-20-49(4,5)6;1-22(2)42-21-36-30-32(42)38-31(25-10-12-35-13-11-25)39-34(30)44-28-9-6-23(3)29(19-28)33(43)37-27-8-7-26(24(4)18-27)20-41-16-14-40(5)15-17-41;1-20-15-23(7-6-22(20)18-40-13-11-38(2)12-14-40)35-30(41)25-16-24(8-9-26(25)32)42-31-27-29(39(3)19-34-27)36-28(37-31)21-5-4-10-33-17-21;1-18-5-8-22(36-27-24-25(28-16-29-27)33(4)17-30-24)14-23(18)26(35)31-21-7-6-20(19(2)13-21)15-34-11-9-32(3)10-12-34/h7-14,21-22,24H,15-20,23,25H2,1-6H3,(H,40,46);6-13,18-19,21-22H,14-17,20H2,1-5H3,(H,37,43);4-10,15-17,19H,11-14,18H2,1-3H3,(H,35,41);5-8,13-14,16-17H,9-12,15H2,1-4H3,(H,31,35) |
| InChIKey | NIMWHXRCIUDMSB-UHFFFAOYSA-N |
| XLogP | 21.44 |
| TPSA | 401.54 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 36 |
| Rotatable Bonds | 33 |
| Heavy Atoms | 171 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2338.33 |
| LogP ≤ 5 | 21.44 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 36 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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